ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate

C16H18FNO2 — CID 91575193

IUPACethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(Cc2cccc(F)c2)nc1
InChIInChI=1S/C14H12FNO2.C2H6/c1-18-14(17)11-5-6-13(16-9-11)8-10-3-2-4-12(15)7-10;1-2/h2-7,9H,8H2,1H3;1-2H3
InChIKeyISMRVJOXTGBFFQ-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.62
Rot. Bonds3

About ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate

ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (PubChem CID 91575193) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
PubChem CID91575193
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Nameethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(Cc2cccc(F)c2)nc1
InChIInChI=1S/C14H12FNO2.C2H6/c1-18-14(17)11-5-6-13(16-9-11)8-10-3-2-4-12(15)7-10;1-2/h2-7,9H,8H2,1H3;1-2H3
InChIKeyISMRVJOXTGBFFQ-UHFFFAOYSA-N
XLogP3.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-[(3-fluoroanilino)methyl]pyridine-3-carboxylate;molecular hydrogen
CID 145238567
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
N-[(3S)-1,1-dioxothiolan-3-yl]-6-[(3-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 124960685
methyl 6-[[3-fluoro-N-(pyridine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 126544485
ethane;methyl 4-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91145440
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate
CID 67248979
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 3-fluorobenzoate
CID 521184
methyl 13-chloro-11-[(3-fluorophenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118471299
methyl 3,5-dichloro-4-[(3-fluorophenyl)methoxy]benzoate
CID 91682725

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate (CID 91575193) is ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is CC.COC(=O)c1ccc(Cc2cccc(F)c2)nc1.
What is the InChIKey of ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
The InChIKey is ISMRVJOXTGBFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2.C2H6/c1-18-14(17)11-5-6-13(16-9-11)8-10-3-2-4-12(15)7-10;1-2/h2-7,9H,8H2,1H3;1-2H3.
What are the key properties of ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate?
ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 91575193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).